Dichloro(methyl)phenylsilane C7H8Cl2Si structure

C7H8Cl2Si structure
Molecular Formula C7H8Cl2Si
Average mass 191.130 Da
Density 1.2±0.1 g/cm3
Boiling Point 205.0±9.0 °C at 760 mmHg
Flash Point 73.2±14.3 °C
Molar Refractivity 49.8±0.4 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 28.4±5.0 dyne/cm
Molar Volume 165.2±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      14-34 Alfa Aesar B23999
      26-36/37/39-45 Alfa Aesar B23999
      8 Alfa Aesar B23999
      Danger Alfa Aesar B23999
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23999
      DANGER: CORROSIVE, WATER REACTIVE, burns skin and eyes. Alfa Aesar B23999
      H314-EUH014 Alfa Aesar B23999
      P280-P305+P351+P338-P309-P310-P402 Alfa Aesar B23999
      TBC SynQuest 5681-5-04
  • Gas Chromatography
    • Retention Index (Kovats):

      1056 (estimated with error: 89) NIST Spectra mainlib_231445, replib_90145
      1140.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 50 C; CAS no: 149746; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Ainshtein, A.A.; Shulyatieva, T.I., Retention indices of alkyl- and arylchlorosilanes, Zh. Anal. Khim., 27, 1972, 816-821.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1156.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 149746; Active phase: Lucopren G (silicone elastomer); Carrier gas: N2; Substrate: Celite 545 (0.12-0.15 mm); Data type: Normal alkane RI; Authors: Wurst, M.; Churacek, J., Analyse von organosiliciumverbindungen. VI. Retentionsindices der organosiliciumverbindungen bie der gaschromatographie, Collect. Czech. Chem. Commun., 36, 1971, 3497-3506.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 205.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 73.2±14.3 °C
Index of Refraction: 1.515
Molar Refractivity: 49.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2189.92
ACD/KOC (pH 5.5): 8563.96
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2189.92
ACD/KOC (pH 7.4): 8563.96
Polar Surface Area: 0 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 28.4±5.0 dyne/cm
Molar Volume: 165.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.26 (Mean VP of Antoine & Grain methods)
 BP (exp database): 206.5 deg C
 VP (exp database): 4.88E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 25.46
 log Kow used: 3.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 260.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.568E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.84 (KowWin est)
 Log Kaw used: -1.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.172
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7846
 Biowin2 (Non-Linear Model) : 0.8903
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7988 (weeks )
 Biowin4 (Primary Survey Model) : 3.5769 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1850
 Biowin6 (MITI Non-Linear Model): 0.0853
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4975
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 65.1 Pa (0.488 mm Hg)
 Log Koa (Koawin est ): 5.172
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.61E-008 
 Octanol/air (Koa) model: 3.65E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.67E-006 
 Mackay model : 3.69E-006 
 Octanol/air (Koa) model: 2.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.0994 E-12 cm3/molecule-sec
 Half-Life = 5.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 61.136 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.68E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1181
 Log Koc: 3.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.257 (BCF = 180.9)
 log Kow used: 3.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.00114 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.121 hours
 Half-Life from Model Lake : 139.1 hours (5.794 days)

 Removal In Wastewater Treatment:
 Total removal: 45.54 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 20.09 percent
 Total to Air: 25.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.32 122 1000 
 Water 15.8 360 1000 
 Soil 75.5 720 1000 
 Sediment 1.43 3.24e+003 0 
 Persistence Time: 428 hr




 

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